CID 171120959

Penipurdin b

Structural Information

Molecular Formula
C17H14O5
SMILES
C[C@@H](CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O)O
InChI
InChI=1S/C17H14O5/c1-8(18)5-9-6-11-15(13(20)7-9)17(22)14-10(16(11)21)3-2-4-12(14)19/h2-4,6-8,18-20H,5H2,1H3/t8-/m0/s1
InChIKey
BWUKBHJLHDIIAV-QMMMGPOBSA-N
Compound name
1,8-dihydroxy-3-[(2S)-2-hydroxypropyl]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.08414 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.091416 164.0
[M+Na]+ 321.073358 173.3
[M-H]- 297.076864 166.2
[M+NH4]+ 316.117963 179.8
[M+K]+ 337.047298 168.7
[M+H-H2O]+ 281.081400 158.0
[M+HCOO]- 343.082341 179.5
[M+CH3COO]- 357.097991 201.3
[M+Na-2H]- 319.058806 166.9
[M]+ 298.08359142 164.9
[M]- 298.08468858 164.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.